MMsINC Database Search


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MMsINC code: MMs02366167

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O=C1C2=C(CCC(C2)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C16H16O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-6,10H,2,7-9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2687 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.6421	SlogP: 3.5723	Reactive groups: 1

Topological Properties
Globularity: 0.0365813	Sterimol/B1: 2.5595	Sterimol/B2: 2.774	Sterimol/B3: 3.59331
Sterimol/B4: 5.97353	Sterimol/L: 14.3081

Surface and Volume Properties
Accessible surface: 452.45	Positive charged surface: 282.119	Negative charged surface: 170.331	Volume: 241.25
Hydrophobic surface: 361.797	Hydrophilic surface: 90.653

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.